sodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate

C18H28NNaO4S — CID 102464522

IUPACsodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate
SMILESCCCCCCCCCc1ccc([O-])c(/C=N/CCS(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C18H29NO4S.Na/c1-2-3-4-5-6-7-8-9-16-10-11-18(20)17(14-16)15-19-12-13-24(21,22)23;/h10-11,14-15,20H,2-9,12-13H2,1H3,(H,21,22,23);/q;+1/p-1/b19-15+;
InChIKeyGYTHYHFZJRADIO-QTCZRQAZSA-M
MW377.48 g/mol
LogP0.36
Rot. Bonds12

About sodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate

sodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate (PubChem CID 102464522) has the molecular formula C18H28NNaO4S and a molecular weight of 377.48 g/mol. Its IUPAC name is sodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate.

Molecular Properties

Compound Namesodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate
PubChem CID102464522
Molecular FormulaC18H28NNaO4S
Molecular Weight377.48 g/mol
Exact Mass377.16
IUPAC Namesodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate
SMILESCCCCCCCCCc1ccc([O-])c(/C=N/CCS(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C18H29NO4S.Na/c1-2-3-4-5-6-7-8-9-16-10-11-18(20)17(14-16)15-19-12-13-24(21,22)23;/h10-11,14-15,20H,2-9,12-13H2,1H3,(H,21,22,23);/q;+1/p-1/b19-15+;
InChIKeyGYTHYHFZJRADIO-QTCZRQAZSA-M
XLogP0.36
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate?
The IUPAC name of sodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate (CID 102464522) is sodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate.
What is the SMILES notation for sodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate?
The canonical SMILES for sodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate is CCCCCCCCCc1ccc([O-])c(/C=N/CCS(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate?
The InChIKey is GYTHYHFZJRADIO-QTCZRQAZSA-M. The full InChI is InChI=1S/C18H29NO4S.Na/c1-2-3-4-5-6-7-8-9-16-10-11-18(20)17(14-16)15-19-12-13-24(21,22)23;/h10-11,14-15,20H,2-9,12-13H2,1H3,(H,21,22,23);/q;+1/p-1/b19-15+;.
What are the key properties of sodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate?
sodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate has a molecular weight of 377.48 g/mol, XLogP of 0.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-nonyl-2-(2-sulfoethyliminomethyl)phenolate is sourced from PubChem (CID 102464522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).